methyl (2S)-2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-3-pyridin-2-ylpropanoate

C17H25N3O5 — CID 56943025

IUPACmethyl (2S)-2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-3-pyridin-2-ylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccn1)NC(=O)CCCCCCC(=O)NO
InChIInChI=1S/C17H25N3O5/c1-25-17(23)14(12-13-8-6-7-11-18-13)19-15(21)9-4-2-3-5-10-16(22)20-24/h6-8,11,14,24H,2-5,9-10,12H2,1H3,(H,19,21)(H,20,22)/t14-/m0/s1
InChIKeyVSJTXFLAWNMUEK-AWEZNQCLSA-N
MW351.40 g/mol
LogP1.13
Rot. Bonds11

About methyl (2S)-2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-3-pyridin-2-ylpropanoate

methyl (2S)-2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-3-pyridin-2-ylpropanoate (PubChem CID 56943025) has the molecular formula C17H25N3O5 and a molecular weight of 351.40 g/mol. Its IUPAC name is methyl (2S)-2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-3-pyridin-2-ylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-3-pyridin-2-ylpropanoate
PubChem CID56943025
Molecular FormulaC17H25N3O5
Molecular Weight351.40 g/mol
Exact Mass351.18
IUPAC Namemethyl (2S)-2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-3-pyridin-2-ylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccn1)NC(=O)CCCCCCC(=O)NO
InChIInChI=1S/C17H25N3O5/c1-25-17(23)14(12-13-8-6-7-11-18-13)19-15(21)9-4-2-3-5-10-16(22)20-24/h6-8,11,14,24H,2-5,9-10,12H2,1H3,(H,19,21)(H,20,22)/t14-/m0/s1
InChIKeyVSJTXFLAWNMUEK-AWEZNQCLSA-N
XLogP1.13
TPSA117.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-3-pyridin-2-ylpropanoate?
The IUPAC name of methyl (2S)-2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-3-pyridin-2-ylpropanoate (CID 56943025) is methyl (2S)-2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-3-pyridin-2-ylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-3-pyridin-2-ylpropanoate?
The canonical SMILES for methyl (2S)-2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-3-pyridin-2-ylpropanoate is COC(=O)[C@H](Cc1ccccn1)NC(=O)CCCCCCC(=O)NO.
What is the InChIKey of methyl (2S)-2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-3-pyridin-2-ylpropanoate?
The InChIKey is VSJTXFLAWNMUEK-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H25N3O5/c1-25-17(23)14(12-13-8-6-7-11-18-13)19-15(21)9-4-2-3-5-10-16(22)20-24/h6-8,11,14,24H,2-5,9-10,12H2,1H3,(H,19,21)(H,20,22)/t14-/m0/s1.
What are the key properties of methyl (2S)-2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-3-pyridin-2-ylpropanoate?
methyl (2S)-2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-3-pyridin-2-ylpropanoate has a molecular weight of 351.40 g/mol, XLogP of 1.13, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-3-pyridin-2-ylpropanoate is sourced from PubChem (CID 56943025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).